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CAS Number: 101020-89-7
SMILES : O=C2OC4OC1(OOC43C(CC1)C(C)CCC3C2=C)C
CHEM :
MOL FOR: C15 H20 O5
MOL WT : 280.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000252 (Modified Grain method)
Subcooled liquid VP: 2.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00341 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 59.65
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8806 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-008 atm-m3/mole (1.86E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.169E-008 atm-m3/mole (1.184E-003 Pa-m3/mole)
VP: 1.89E-006 mm Hg (source: MPBPVP)
WS: 59.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -6.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0731
Biowin2 (Non-Linear Model) : 0.0226
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2870 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3556 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5005
Biowin6 (MITI Non-Linear Model): 0.1295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5462
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00341 Pa (2.56E-005 mm Hg)
Log Koa (Koawin est ): 8.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000879
Octanol/air (Koa) model: 0.000227
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0308
Mackay model : 0.0657
Octanol/air (Koa) model: 0.0178
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.6627 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.151 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0482 (Junge-Pankow, Mackay avg)
0.0178 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2310 L/kg (MCI method)
Log Koc: 3.364 (MCI method)
Koc : 218.7 L/kg (Kow method)
Log Koc: 2.340 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.542 (BCF = 34.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7769 days (HL = 0.1672 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.542 (BCF = 34.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.542 (BAF = 34.83)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 1.83E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.357E+004 hours (2232 days)
Half-Life from Model Lake : 5.845E+005 hours (2.435E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0722 3.65 1000
Water 14.2 900 1000
Soil 83.8 1.8e+003 1000
Sediment 1.87 8.1e+003 0
Persistence Time: 1.39e+003 hr